GENERAL INFO

Title: /78 78_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475673
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H14BN4O
Calculation type: Geometry optimization TS
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -669.722308903 Eh

Spin

S^2

S**2 before annihilation = 0.7786

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4634 0.1010 -2.0156 4.8984

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0789 -76.1412 -90.9348 -4.6324 1.0904 6.5415

JOB |

Energies

Energy Value Units
SCF Done: -669.722308903 Eh
Zero-point correction 0.236523 Eh
Thermal correction to Energy 0.251083 Eh
Thermal correction to Enthalpy 0.252027 Eh
Thermal correction to Gibbs Free Energy 0.193853 Eh
Sum of electronic and zero-point Energies -669.485785 Eh
Sum of electronic and thermal Energies -669.471226 Eh
Sum of electronic and thermal Enthalpies -669.470281 Eh
Sum of electronic and thermal Free Energies -669.528456 Eh

Spin

S^2

S**2 before annihilation = 0.7786

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4634 0.1010 -2.0156 4.8984

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0789 -76.1412 -90.9348 -4.6324 1.0904 6.5415

JOB |

Energies

Energy Value Units
SCF Done: -670.453110395 Eh

Energy Value Units
HF -670.4531104 Eh

Spin

S^2

S**2 before annihilation = 0.7779

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2509 0.1971 -1.9909 4.6981

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4570 -77.4719 -92.1619 -4.9775 1.3045 6.9195

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